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Representation of molecular structures with persistent homology for machine learning applications in chemistry
Machine learning and high-throughput computational screening have been valuable tools in accelerated first-principles screening for the discovery of the next generation of functionalized molecules and materials. The application of machine learning for chemical applications requires the conversion of...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7319956/ https://www.ncbi.nlm.nih.gov/pubmed/32591514 http://dx.doi.org/10.1038/s41467-020-17035-5 |